2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid

C14H12BrN3O3 — CID 112707617

IUPAC2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid
SMILESO=C(O)CN1CCn2nc(-c3cccc(Br)c3)cc2C1=O
InChIInChI=1S/C14H12BrN3O3/c15-10-3-1-2-9(6-10)11-7-12-14(21)17(8-13(19)20)4-5-18(12)16-11/h1-3,6-7H,4-5,8H2,(H,19,20)
InChIKeyPSEIICCFMYQZRZ-UHFFFAOYSA-N
MW350.17 g/mol
LogP1.85
Rot. Bonds3

About 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid

2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid (PubChem CID 112707617) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid
PubChem CID112707617
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid
SMILESO=C(O)CN1CCn2nc(-c3cccc(Br)c3)cc2C1=O
InChIInChI=1S/C14H12BrN3O3/c15-10-3-1-2-9(6-10)11-7-12-14(21)17(8-13(19)20)4-5-18(12)16-11/h1-3,6-7H,4-5,8H2,(H,19,20)
InChIKeyPSEIICCFMYQZRZ-UHFFFAOYSA-N
XLogP1.85
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid (CID 112707617) is 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid is O=C(O)CN1CCn2nc(-c3cccc(Br)c3)cc2C1=O.
What is the InChIKey of 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid?
The InChIKey is PSEIICCFMYQZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-10-3-1-2-9(6-10)11-7-12-14(21)17(8-13(19)20)4-5-18(12)16-11/h1-3,6-7H,4-5,8H2,(H,19,20).
What are the key properties of 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid?
2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid has a molecular weight of 350.17 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid is sourced from PubChem (CID 112707617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).